N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 340517
• Molecular Formular: C21H23FN2O2S
• Molecular Mass: 386.4829232
• Monoisotopic Mass: 386.14642721
• SMILES: N1(C(=O)CSC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O2S/c1-27-14-20(25)24-11-3-5-17(13-24)21(26)23-19-9-7-15(8-10-19)16-4-2-6-18(22)12-16/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,26)
• InChIKey: IKPNIMWBPTURPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-[(methylthio)acetyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4838858
• LogD (pH = 7.4): 3.4838855
• Log P: 3.4838858
• Molar Refractivity: 108.5973 cm^3
• Polarizability: 42.23177 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -5.54
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4